2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

C42H48N10O5S2 — CID 165049798

About 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 165049798) has the molecular formula C42H48N10O5S2 and a molecular weight of 839.06 g/mol. Its IUPAC name is 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• PubChem CID: 165049798
• Molecular Formula: C42H48N10O5S2
• Molecular Weight: 839.06 g/mol
• Exact Mass: 838.34
• IUPAC Name: 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• SMILES: Cc1cc(NC(=O)C(=O)O)cnc1N.[2H]c1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1.[2H]c1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1
• InChI: InChI=1S/C21H23N5O2S.C13H16N2S.C8H9N3O3/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15;1-9-2-4-11(14-7-9)10-3-5-13-12(6-10)15-8-16-13;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27);3,5-6,8-9,11,14H,2,4,7H2,1H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14)/t12-,17+;9-,11+;/m00./s1/i11D;8D
• InChIKey: PMGHVDWGWWVAFC-YTUFRSLMSA-N
• XLogP: 6.87
• TPSA: 231.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	839.06
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The IUPAC name of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (CID 165049798) is 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is Cc1cc(NC(=O)C(=O)O)cnc1N.[2H]c1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1.[2H]c1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1.

What is the InChIKey of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The InChIKey is PMGHVDWGWWVAFC-YTUFRSLMSA-N. The full InChI is InChI=1S/C21H23N5O2S.C13H16N2S.C8H9N3O3/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15;1-9-2-4-11(14-7-9)10-3-5-13-12(6-10)15-8-16-13;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27);3,5-6,8-9,11,14H,2,4,7H2,1H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14)/t12-,17+;9-,11+;/m00./s1/i11D;8D;.

What are the key properties of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 839.06 g/mol, XLogP of 6.87, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-deuterio-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-deuterio-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 165049798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).